update

[unres.git] / source / wham / src-M-SAXS-homology / readrtns.F

diff --git a/source/wham/src-M-SAXS-homology/readrtns.F b/source/wham/src-M-SAXS-homology/readrtns.F
index dc24d53..84a366f 100644 (file)
--- a/source/wham/src-M-SAXS-homology/readrtns.F
+++ b/source/wham/src-M-SAXS-homology/readrtns.F
@@ -20,6 +20,7 @@
       include "COMMON.SPLITELE"
       include "COMMON.SBRIDGE"
       include "COMMON.SHIELD"
+      include "COMMON.SAXS"
       character*800 controlcard
       integer i,j,k,ii,n_ene_found
       integer ind,itype1,itype2,itypf,itypsc,itypp
@@ -79,6 +80,7 @@
       energy_dec=(index(controlcard,'ENERGY_DEC').gt.0)
       if (index(controlcard,"CLASSIFY").gt.0) indpdb=1
       call reada(controlcard,"DELTA",delta,1.0d-2)
+      call reada(controlcard,"TOLE",tole,1.0d-1)
       call readi(controlcard,"EINICHECK",einicheck,2)
       call reada(controlcard,"DELTRMS",deltrms,5.0d-2)
       call reada(controlcard,"DELTRGY",deltrgy,5.0d-2)
@@ -95,6 +97,7 @@ c Cutoff range for interactions
       call reada(controlcard,"LAMBDA",rlamb,0.3d0)
       call reada(controlcard,"LIPTHICK",lipthick,0.0d0)
       call reada(controlcard,"LIPAQBUF",lipbufthick,0.0d0)
+      unres_pdb = index(controlcard,'UNRES_PDB') .gt. 0
       if (lipthick.gt.0.0d0) then
        bordliptop=(boxzsize+lipthick)/2.0
        bordlipbot=bordliptop-lipthick
@@ -153,10 +156,14 @@ C      enddo
 
       call readi(controlcard,'CONSTR_DIST',constr_dist,0)
       call readi(controlcard,'CONSTR_HOMOL',constr_homology,0)
+c      if (constr_homology) tole=dmax1(tole,1.5d0)
       write (iout,*) "with_homology_constr ",with_dihed_constr,
      & " CONSTR_HOMOLOGY",constr_homology
       read_homol_frag = index(controlcard,"READ_HOMOL_FRAG").gt.0
-
+      out_template_coord = index(controlcard,"OUT_TEMPLATE_COORD").gt.0
+      out_template_restr = index(controlcard,"OUT_TEMPLATE_RESTR").gt.0
+      write (iout,*) "out_template_coord ",OUT_TEMPLATE_COORD
+      write (iout,*) "out_template_restr",OUT_TEMPLATE_RESTR
       dyn_ss=index(controlcard,"DYN_SS").gt.0
       adaptive = index(controlcard,"ADAPTIVE").gt.0
       call readi(controlcard,'NSAXS',nsaxs,0)